(4aR,6R,7R,7aS)-2-hydroxy-6-(4-nitrobenzotriazol-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane

C11H14N5O8P — CID 118719188

About (4aR,6R,7R,7aS)-2-hydroxy-6-(4-nitrobenzotriazol-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane

(4aR,6R,7R,7aS)-2-hydroxy-6-(4-nitrobenzotriazol-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane (PubChem CID 118719188) has the molecular formula C11H14N5O8P and a molecular weight of 375.23 g/mol. Its IUPAC name is (4aR,6R,7R,7aS)-2-hydroxy-6-(4-nitrobenzotriazol-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane.

Molecular Properties

• Compound Name: (4aR,6R,7R,7aS)-2-hydroxy-6-(4-nitrobenzotriazol-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane
• PubChem CID: 118719188
• Molecular Formula: C11H14N5O8P
• Molecular Weight: 375.23 g/mol
• Exact Mass: 375.06
• IUPAC Name: (4aR,6R,7R,7aS)-2-hydroxy-6-(4-nitrobenzotriazol-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane
• SMILES: N.O=[N+]([O-])c1cccc2c1nnn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
• InChI: InChI=1S/C11H11N4O8P.H3N/c16-9-10-7(4-21-24(19,20)23-10)22-11(9)14-5-2-1-3-6(15(17)18)8(5)12-13-14;/h1-3,7,9-11,16H,4H2,(H,19,20);1H3/t7-,9-,10-,11-;/m1./s1
• InChIKey: YHULENURZTUEQF-VYFIMUGFSA-N
• XLogP: 0.28
• TPSA: 194.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.23
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,7aS)-2-hydroxy-6-(4-nitrobenzotriazol-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane?

The IUPAC name of (4aR,6R,7R,7aS)-2-hydroxy-6-(4-nitrobenzotriazol-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane (CID 118719188) is (4aR,6R,7R,7aS)-2-hydroxy-6-(4-nitrobenzotriazol-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane.

What is the SMILES notation for (4aR,6R,7R,7aS)-2-hydroxy-6-(4-nitrobenzotriazol-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane?

The canonical SMILES for (4aR,6R,7R,7aS)-2-hydroxy-6-(4-nitrobenzotriazol-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane is N.O=[N+]([O-])c1cccc2c1nnn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O.

What is the InChIKey of (4aR,6R,7R,7aS)-2-hydroxy-6-(4-nitrobenzotriazol-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane?

The InChIKey is YHULENURZTUEQF-VYFIMUGFSA-N. The full InChI is InChI=1S/C11H11N4O8P.H3N/c16-9-10-7(4-21-24(19,20)23-10)22-11(9)14-5-2-1-3-6(15(17)18)8(5)12-13-14;/h1-3,7,9-11,16H,4H2,(H,19,20);1H3/t7-,9-,10-,11-;/m1./s1.

What are the key properties of (4aR,6R,7R,7aS)-2-hydroxy-6-(4-nitrobenzotriazol-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane?

(4aR,6R,7R,7aS)-2-hydroxy-6-(4-nitrobenzotriazol-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane has a molecular weight of 375.23 g/mol, XLogP of 0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,7R,7aS)-2-hydroxy-6-(4-nitrobenzotriazol-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane is sourced from PubChem (CID 118719188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).